N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide

C20H23N3O2S2 — CID 6020464

About N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide

N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide (PubChem CID 6020464) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide
• PubChem CID: 6020464
• Molecular Formula: C20H23N3O2S2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.12
• IUPAC Name: N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide
• SMILES: CCCCCCCC(=O)N/N=C\c1ccc(Sc2nc3ccccc3s2)o1
• InChI: InChI=1S/C20H23N3O2S2/c1-2-3-4-5-6-11-18(24)23-21-14-15-12-13-19(25-15)27-20-22-16-9-7-8-10-17(16)26-20/h7-10,12-14H,2-6,11H2,1H3,(H,23,24)/b21-14-
• InChIKey: SAZTUMCBCAGWQO-STZFKDTASA-N
• XLogP: 5.85
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide?

The IUPAC name of N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide (CID 6020464) is N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide.

What is the SMILES notation for N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide?

The canonical SMILES for N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide is CCCCCCCC(=O)N/N=C\c1ccc(Sc2nc3ccccc3s2)o1.

What is the InChIKey of N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide?

The InChIKey is SAZTUMCBCAGWQO-STZFKDTASA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-2-3-4-5-6-11-18(24)23-21-14-15-12-13-19(25-15)27-20-22-16-9-7-8-10-17(16)26-20/h7-10,12-14H,2-6,11H2,1H3,(H,23,24)/b21-14-.

What are the key properties of N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide?

N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide has a molecular weight of 401.56 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]octanamide is sourced from PubChem (CID 6020464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).